CID 1770914

Schembl29494140

Structural Information

Molecular Formula
C17H12ClNO5S
SMILES
CCN1C(=O)/C(=C/C2=CC=C(O2)C3=C(C=CC(=C3)C(=O)O)Cl)/SC1=O
InChI
InChI=1S/C17H12ClNO5S/c1-2-19-15(20)14(25-17(19)23)8-10-4-6-13(24-10)11-7-9(16(21)22)3-5-12(11)18/h3-8H,2H2,1H3,(H,21,22)/b14-8-
InChIKey
WEKTVFGVLZQPRS-ZSOIEALJSA-N
Compound name
4-chloro-3-[5-[(Z)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

377.01248 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.01976 186.1
[M+Na]+ 400.00170 196.7
[M-H]- 376.00520 195.8
[M+NH4]+ 395.04630 200.3
[M+K]+ 415.97564 191.6
[M+H-H2O]+ 360.00974 181.3
[M+HCOO]- 422.01068 197.2
[M+CH3COO]- 436.02633 210.1
[M+Na-2H]- 397.98715 180.3
[M]+ 377.01193 192.4
[M]- 377.01303 192.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe